(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H38N4O4 — CID 99752656

About (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99752656) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99752656
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
• InChI: InChI=1S/C32H38N4O4/c1-18-13-19(2)15-23(14-18)34-29(37)26-25-10-11-32(40-25)27(26)31(39)36(17-22-8-6-12-33-16-22)28(32)30(38)35-24-9-5-7-20(3)21(24)4/h6,8,10-16,20-21,24-28H,5,7,9,17H2,1-4H3,(H,34,37)(H,35,38)/t20-,21+,24-,25+,26-,27+,28+,32+/m1/s1
• InChIKey: NXEYKJFDFSZKKZ-GQQCISEVSA-N
• XLogP: 3.93
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99752656) is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1.

What is the InChIKey of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is NXEYKJFDFSZKKZ-GQQCISEVSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-18-13-19(2)15-23(14-18)34-29(37)26-25-10-11-32(40-25)27(26)31(39)36(17-22-8-6-12-33-16-22)28(32)30(38)35-24-9-5-7-20(3)21(24)4/h6,8,10-16,20-21,24-28H,5,7,9,17H2,1-4H3,(H,34,37)(H,35,38)/t20-,21+,24-,25+,26-,27+,28+,32+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99752656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).